(4-dibenzothiophen-1-ylphenyl) prop-2-enoate

C21H14O2S — CID 160873659

IUPAC(4-dibenzothiophen-1-ylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C21H14O2S/c1-2-20(22)23-15-12-10-14(11-13-15)16-7-5-9-19-21(16)17-6-3-4-8-18(17)24-19/h2-13H,1H2
InChIKeyWATCYEVYFJDLTD-UHFFFAOYSA-N
MW330.41 g/mol
LogP5.81
Rot. Bonds3

About (4-dibenzothiophen-1-ylphenyl) prop-2-enoate

(4-dibenzothiophen-1-ylphenyl) prop-2-enoate (PubChem CID 160873659) has the molecular formula C21H14O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is (4-dibenzothiophen-1-ylphenyl) prop-2-enoate.

Molecular Properties

Compound Name(4-dibenzothiophen-1-ylphenyl) prop-2-enoate
PubChem CID160873659
Molecular FormulaC21H14O2S
Molecular Weight330.41 g/mol
Exact Mass330.07
IUPAC Name(4-dibenzothiophen-1-ylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C21H14O2S/c1-2-20(22)23-15-12-10-14(11-13-15)16-7-5-9-19-21(16)17-6-3-4-8-18(17)24-19/h2-13H,1H2
InChIKeyWATCYEVYFJDLTD-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-phenyldibenzothiophene;hydrobromide
CID 174679709
[1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate
CID 158554177
phenyl prop-2-enoate;triphenylene
CID 159225619
4-dibenzothiophen-1-yl-N-phenylaniline
CID 134240778
1-(4-fluorophenyl)dibenzothiophene
CID 21111722
1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
(4-dibenzothiophen-1-ylphenyl)methanamine
CID 153362309
1-[4-(trifluoromethyl)phenyl]dibenzothiophene
CID 158974890
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
(3-hydroxy-4-phenylphenyl) prop-2-enoate
CID 175065018

Frequently Asked Questions

What is the IUPAC name of (4-dibenzothiophen-1-ylphenyl) prop-2-enoate?
The IUPAC name of (4-dibenzothiophen-1-ylphenyl) prop-2-enoate (CID 160873659) is (4-dibenzothiophen-1-ylphenyl) prop-2-enoate.
What is the SMILES notation for (4-dibenzothiophen-1-ylphenyl) prop-2-enoate?
The canonical SMILES for (4-dibenzothiophen-1-ylphenyl) prop-2-enoate is C=CC(=O)Oc1ccc(-c2cccc3sc4ccccc4c23)cc1.
What is the InChIKey of (4-dibenzothiophen-1-ylphenyl) prop-2-enoate?
The InChIKey is WATCYEVYFJDLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O2S/c1-2-20(22)23-15-12-10-14(11-13-15)16-7-5-9-19-21(16)17-6-3-4-8-18(17)24-19/h2-13H,1H2.
What are the key properties of (4-dibenzothiophen-1-ylphenyl) prop-2-enoate?
(4-dibenzothiophen-1-ylphenyl) prop-2-enoate has a molecular weight of 330.41 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dibenzothiophen-1-ylphenyl) prop-2-enoate is sourced from PubChem (CID 160873659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).